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ID: ALA151389
Max Phase: Preclinical
Molecular Formula: C17H25N5S
Molecular Weight: 331.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1n[nH]c(SCCCN2CCC(Cc3ccccc3)CC2)n1
Standard InChI: InChI=1S/C17H25N5S/c18-16-19-17(21-20-16)23-12-4-9-22-10-7-15(8-11-22)13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H3,18,19,20,21)
Standard InChI Key: UYSXHRGCOVIZLX-UHFFFAOYSA-N
Associated Targets(Human)
Glutamate [NMDA] receptor subunit epsilon 1 112 Activities
Glutamate [NMDA] receptor subunit epsilon 2 467 Activities
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Glutamate [NMDA] receptor subunit epsilon 3 47 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 331.49 | Molecular Weight (Monoisotopic): 331.1831 | AlogP: 2.82 | #Rotatable Bonds: 7 |
| Polar Surface Area: 70.83 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.55 | CX Basic pKa: 9.29 | CX LogP: 3.44 | CX LogD: 1.56 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -1.51 |
References
| 1. Gregory TF, Wright JL, Wise LD, Meltzer LT, Serpa KA, Konkoy CS, Whittemore ER, Woodward RM.. (2000) Parallel synthesis of a series of subtype-selective NMDA receptor antagonists., 10 (6): [PMID:10741546] [10.1016/s0960-894x(00)00035-4] |
Source
Source(1):